A1EL3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N40 | C39 | doub | 1.30Å | 1.35Å | Aromatic |
| N40 | C41 | sing | 1.35Å | 1.34Å | Aromatic |
| N47 | C46 | sing | 1.38Å | 1.35Å | |
| C39 | N38 | sing | 1.36Å | 1.34Å | Aromatic |
| C41 | C46 | doub | 1.41Å | 1.47Å | Aromatic |
| C41 | C42 | sing | 1.41Å | 1.46Å | Aromatic |
| C46 | N45 | sing | 1.33Å | 1.34Å | Aromatic |
| O48 | C35 | sing | 1.43Å | 1.43Å | |
| O29 | P28 | doub | 1.48Å | 1.46Å | |
| N38 | C42 | sing | 1.37Å | 1.31Å | Aromatic |
| N38 | C36 | sing | 1.46Å | 1.46Å | |
| C35 | C36 | sing | 1.55Å | 1.51Å | |
| C35 | C34 | sing | 1.55Å | 1.52Å | |
| C42 | N43 | doub | 1.33Å | 1.34Å | Aromatic |
| N45 | C44 | doub | 1.32Å | 1.34Å | Aromatic |
| C36 | O37 | sing | 1.44Å | 1.42Å | |
| C34 | C33 | sing | 1.54Å | 1.52Å | |
| C34 | O49 | sing | 1.43Å | 1.42Å | |
| C32 | O31 | sing | 1.43Å | 1.41Å | |
| C32 | C33 | sing | 1.53Å | 1.51Å | |
| P28 | O31 | sing | 1.61Å | 1.59Å | |
| P28 | O30 | sing | 1.61Å | 1.60Å | |
| P28 | O27 | sing | 1.61Å | 1.59Å | |
| N43 | C44 | sing | 1.32Å | 1.33Å | Aromatic |
| O37 | C33 | sing | 1.44Å | 1.41Å | |
| O27 | C13 | sing | 1.43Å | 1.41Å | |
| C13 | C14 | sing | 1.54Å | 1.52Å | |
| C13 | C12 | sing | 1.55Å | 1.51Å | |
| O19 | C12 | sing | 1.43Å | 1.42Å | |
| C18 | S17 | sing | 1.81Å | 1.65Å | |
| C14 | O15 | sing | 1.44Å | 1.42Å | |
| C14 | C16 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.55Å | 1.51Å | |
| C11 | O15 | sing | 1.44Å | 1.41Å | |
| C11 | N10 | sing | 1.47Å | 1.47Å | |
| S17 | C16 | sing | 1.81Å | 1.66Å | |
| S17 | C20 | sing | 1.81Å | 1.67Å | |
| C9 | N10 | sing | 1.36Å | 1.34Å | Aromatic |
| C9 | N8 | doub | 1.30Å | 1.35Å | Aromatic |
| N10 | C6 | sing | 1.37Å | 1.32Å | Aromatic |
| N8 | C7 | sing | 1.35Å | 1.33Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | doub | 1.40Å | 1.46Å | Aromatic |
| C6 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| C7 | C2 | sing | 1.41Å | 1.47Å | Aromatic |
| N5 | C4 | doub | 1.32Å | 1.33Å | Aromatic |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.38Å | 1.35Å | |
| C2 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| O26 | C24 | doub | 1.21Å | 1.33Å | |
| C22 | C24 | sing | 1.51Å | 1.50Å | |
| C22 | N23 | sing | 1.47Å | 1.47Å | |
| C24 | O25 | sing | 1.34Å | 1.21Å | |
| C21 | H1 | sing | 1.09Å | 1.10Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C32 | H16 | sing | 1.09Å | 1.10Å | |
| C32 | H17 | sing | 1.09Å | 1.10Å | |
| C33 | H18 | sing | 1.09Å | 1.10Å | |
| C34 | H19 | sing | 1.09Å | 1.10Å | |
| C35 | H20 | sing | 1.09Å | 1.10Å | |
| C36 | H21 | sing | 1.09Å | 1.10Å | |
| C39 | H22 | sing | 1.08Å | 1.08Å | |
| C44 | H23 | sing | 1.08Å | 1.08Å | |
| C9 | H24 | sing | 1.08Å | 1.08Å | |
| N1 | H25 | sing | 0.97Å | 1.00Å | |
| N1 | H26 | sing | 0.97Å | 1.00Å | |
| N23 | H27 | sing | 1.01Å | 1.00Å | |
| N23 | H28 | sing | 1.01Å | 1.00Å | |
| N47 | H30 | sing | 0.97Å | 1.00Å | |
| N47 | H31 | sing | 0.97Å | 1.00Å | |
| O19 | H32 | sing | 0.97Å | 0.95Å | |
| O25 | H33 | sing | 0.97Å | 0.95Å | |
| O30 | H34 | sing | 0.97Å | 0.95Å | |
| O48 | H35 | sing | 0.97Å | 0.95Å | |
| O49 | H36 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C39 | N40 | C41 | 107.3° | 109.4° |
| N40 | C39 | N38 | 110.3° | 110.0° |
| N40 | C39 | H22 | 124.8° | 125.0° |
| N40 | C41 | C46 | 137.1° | 134.7° |
| N40 | C41 | C42 | 106.7° | 107.1° |
| N47 | C46 | C41 | 121.1° | 120.8° |
| N47 | C46 | N45 | 121.4° | 120.8° |
| C46 | N47 | H30 | 109.5° | 120.0° |
| C46 | N47 | H31 | 109.5° | 120.0° |
| C39 | N38 | C42 | 109.7° | 107.4° |
| C39 | N38 | C36 | 128.9° | 126.3° |
| N38 | C39 | H22 | 124.9° | 125.0° |
| C46 | C41 | C42 | 116.2° | 118.2° |
| C41 | C46 | N45 | 117.4° | 118.4° |
| C41 | C42 | N38 | 106.0° | 106.0° |
| C41 | C42 | N43 | 120.6° | 119.1° |
| C46 | N45 | C44 | 122.6° | 121.2° |
| O48 | C35 | C36 | 109.9° | 110.9° |
| O48 | C35 | C34 | 113.6° | 111.0° |
| O48 | C35 | H20 | 111.1° | 110.9° |
| C35 | O48 | H35 | 109.5° | 114.0° |
| O29 | P28 | O31 | 109.1° | 109.5° |
| O29 | P28 | O30 | 112.0° | 109.4° |
| O29 | P28 | O27 | 107.9° | 109.5° |
| C42 | N38 | C36 | 121.3° | 126.3° |
| N38 | C42 | N43 | 133.4° | 134.9° |
| N38 | C36 | C35 | 111.7° | 110.6° |
| N38 | C36 | O37 | 106.6° | 110.7° |
| N38 | C36 | H21 | 110.3° | 110.7° |
| C36 | C35 | C34 | 102.2° | 102.0° |
| C35 | C36 | O37 | 107.7° | 103.5° |
| C36 | C35 | H20 | 109.9° | 110.9° |
| C35 | C36 | H21 | 109.6° | 110.6° |
| C35 | C34 | C33 | 103.1° | 104.2° |
| C35 | C34 | O49 | 110.9° | 110.5° |
| C35 | C34 | H19 | 111.4° | 110.6° |
| C34 | C35 | H20 | 109.7° | 110.8° |
| C42 | N43 | C44 | 119.6° | 120.6° |
| N45 | C44 | N43 | 123.6° | 122.5° |
| N45 | C44 | H23 | 118.2° | 118.8° |
| C36 | O37 | C33 | 110.0° | 107.0° |
| O37 | C36 | H21 | 110.9° | 110.6° |
| C33 | C34 | O49 | 106.6° | 110.5° |
| C34 | C33 | C32 | 110.8° | 109.9° |
| C34 | C33 | O37 | 106.9° | 107.4° |
| C34 | C33 | H18 | 109.7° | 109.9° |
| C33 | C34 | H19 | 111.4° | 110.5° |
| O49 | C34 | H19 | 112.9° | 110.4° |
| C34 | O49 | H36 | 109.5° | 114.0° |
| O31 | C32 | C33 | 107.3° | 109.5° |
| C32 | O31 | P28 | 120.6° | 123.0° |
| O31 | C32 | H16 | 110.0° | 109.4° |
| O31 | C32 | H17 | 110.0° | 109.5° |
| C32 | C33 | O37 | 108.5° | 109.9° |
| C33 | C32 | H16 | 110.0° | 109.5° |
| C33 | C32 | H17 | 110.0° | 109.5° |
| C32 | C33 | H18 | 109.8° | 109.9° |
| O31 | P28 | O30 | 108.4° | 109.5° |
| O31 | P28 | O27 | 108.8° | 109.5° |
| O30 | P28 | O27 | 110.6° | 109.5° |
| P28 | O30 | H34 | 109.5° | 114.0° |
| P28 | O27 | C13 | 120.7° | 123.0° |
| N43 | C44 | H23 | 118.2° | 118.7° |
| O37 | C33 | H18 | 111.2° | 109.8° |
| O27 | C13 | C14 | 105.0° | 110.5° |
| O27 | C13 | C12 | 107.7° | 110.5° |
| O27 | C13 | H6 | 114.5° | 110.6° |
| C14 | C13 | C12 | 103.4° | 104.2° |
| C13 | C14 | O15 | 105.6° | 107.3° |
| C13 | C14 | C16 | 111.8° | 109.9° |
| C14 | C13 | H6 | 112.6° | 110.5° |
| C13 | C14 | H7 | 110.7° | 110.0° |
| C13 | C12 | O19 | 114.3° | 110.9° |
| C13 | C12 | C11 | 100.9° | 102.1° |
| C13 | C12 | H5 | 110.1° | 110.9° |
| C12 | C13 | H6 | 112.8° | 110.5° |
| O19 | C12 | C11 | 109.3° | 111.0° |
| O19 | C12 | H5 | 111.5° | 110.8° |
| C12 | O19 | H32 | 109.5° | 113.9° |
| C18 | S17 | C16 | 111.1° | 103.0° |
| C18 | S17 | C20 | 110.1° | 103.0° |
| S17 | C18 | H10 | 109.5° | 109.4° |
| S17 | C18 | H11 | 109.5° | 109.4° |
| S17 | C18 | H12 | 109.5° | 109.5° |
| O15 | C14 | C16 | 105.6° | 109.9° |
| C14 | O15 | C11 | 110.5° | 107.0° |
| O15 | C14 | H7 | 112.2° | 109.9° |
| C14 | C16 | S17 | 116.8° | 109.5° |
| C16 | C14 | H7 | 110.8° | 109.9° |
| C14 | C16 | H8 | 107.6° | 109.5° |
| C14 | C16 | H9 | 107.6° | 109.4° |
| C12 | C11 | O15 | 104.4° | 103.5° |
| C12 | C11 | N10 | 110.2° | 110.6° |
| C12 | C11 | H4 | 108.9° | 110.6° |
| C11 | C12 | H5 | 110.2° | 110.9° |
| O15 | C11 | N10 | 113.5° | 110.6° |
| O15 | C11 | H4 | 110.3° | 110.6° |
| C11 | N10 | C9 | 125.6° | 126.3° |
| C11 | N10 | C6 | 125.6° | 126.3° |
| N10 | C11 | H4 | 109.4° | 110.6° |
| C16 | S17 | C20 | 96.6° | 103.0° |
| S17 | C16 | H8 | 107.6° | 109.5° |
| S17 | C16 | H9 | 107.6° | 109.5° |
| S17 | C20 | C21 | 113.4° | 109.4° |
| S17 | C20 | H13 | 108.4° | 109.4° |
| S17 | C20 | H14 | 108.5° | 109.5° |
| N10 | C9 | N8 | 111.3° | 109.9° |
| C9 | N10 | C6 | 108.8° | 107.5° |
| N10 | C9 | H24 | 124.3° | 125.0° |
| C9 | N8 | C7 | 106.9° | 109.5° |
| N8 | C9 | H24 | 124.3° | 125.1° |
| N10 | C6 | C7 | 106.0° | 106.0° |
| N10 | C6 | N5 | 134.5° | 134.9° |
| N8 | C7 | C6 | 107.1° | 107.1° |
| N8 | C7 | C2 | 135.7° | 134.7° |
| C20 | C21 | C22 | 117.3° | 109.5° |
| C20 | C21 | H1 | 107.5° | 109.5° |
| C20 | C21 | H2 | 107.5° | 109.5° |
| C21 | C20 | H13 | 108.5° | 109.5° |
| C21 | C20 | H14 | 108.5° | 109.5° |
| C7 | C6 | N5 | 119.5° | 119.1° |
| C6 | C7 | C2 | 117.2° | 118.2° |
| C6 | N5 | C4 | 120.1° | 120.7° |
| C7 | C2 | N1 | 121.2° | 120.8° |
| C7 | C2 | N3 | 117.0° | 118.5° |
| N5 | C4 | N3 | 123.8° | 122.4° |
| N5 | C4 | H3 | 118.1° | 118.8° |
| C21 | C22 | C24 | 116.8° | 109.5° |
| C21 | C22 | N23 | 108.6° | 109.4° |
| C22 | C21 | H1 | 107.5° | 109.4° |
| C22 | C21 | H2 | 107.5° | 109.5° |
| C21 | C22 | H15 | 107.7° | 109.5° |
| N1 | C2 | N3 | 121.8° | 120.7° |
| C2 | N1 | H25 | 109.5° | 119.9° |
| C2 | N1 | H26 | 109.5° | 120.0° |
| C2 | N3 | C4 | 122.4° | 121.2° |
| N3 | C4 | H3 | 118.1° | 118.8° |
| O26 | C24 | C22 | 123.2° | 120.0° |
| O26 | C24 | O25 | 118.9° | 120.0° |
| C24 | C22 | N23 | 107.0° | 109.5° |
| C22 | C24 | O25 | 117.9° | 120.0° |
| C24 | C22 | H15 | 108.1° | 109.5° |
| N23 | C22 | H15 | 108.5° | 109.4° |
| C22 | N23 | H27 | 109.5° | 111.0° |
| C22 | N23 | H28 | 109.5° | 111.0° |
| C24 | O25 | H33 | 109.5° | 117.0° |
| H1 | C21 | H2 | 109.5° | 109.4° |
| H8 | C16 | H9 | 109.5° | 109.4° |
| H10 | C18 | H11 | 109.5° | 109.5° |
| H10 | C18 | H12 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.4° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H16 | C32 | H17 | 109.5° | 109.5° |
| H25 | N1 | H26 | 109.5° | 120.0° |
| H27 | N23 | H28 | 109.5° | 111.1° |
| H30 | N47 | H31 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N40 | C39 | N38 | H22 | 180.0° | 179.9° |
| C39 | N40 | C41 | C46 | 179.4° | 180.0° |
| C39 | N40 | C41 | C42 | 0.0° | 0.0° |
| N40 | C39 | N38 | C42 | 0.3° | 0.1° |
| N40 | C39 | N38 | C36 | 179.3° | 179.7° |
| N40 | C41 | C46 | N47 | 0.5° | 0.0° |
| C41 | N40 | C39 | N38 | 0.2° | 0.1° |
| N40 | C41 | C46 | C42 | 179.3° | 180.0° |
| N40 | C41 | C46 | N45 | 179.6° | 180.0° |
| N40 | C41 | C42 | N38 | 0.2° | 0.0° |
| N40 | C41 | C42 | N43 | 179.7° | 180.0° |
| C41 | N40 | C39 | H22 | 179.8° | 179.9° |
| N47 | C46 | C41 | N45 | 179.9° | 180.0° |
| N47 | C46 | C41 | C42 | 179.8° | 180.0° |
| N47 | C46 | N45 | C44 | 179.8° | 180.0° |
| C46 | N47 | H30 | H31 | 120.0° | 180.0° |
| C39 | N38 | C42 | C41 | 0.3° | 0.1° |
| C39 | N38 | C42 | C36 | 179.0° | 179.8° |
| C39 | N38 | C36 | C35 | 26.6° | 94.8° |
| C39 | N38 | C42 | N43 | 179.7° | 180.0° |
| C39 | N38 | C36 | O37 | 90.8° | 19.3° |
| C39 | N38 | C36 | H21 | 148.7° | 142.3° |
| C46 | C41 | C42 | N38 | 179.3° | 180.0° |
| C46 | C41 | C42 | N43 | 0.2° | 0.0° |
| C41 | C46 | N45 | C44 | 0.3° | 0.0° |
| C41 | C46 | N47 | H30 | 179.9° | 0.1° |
| C41 | C46 | N47 | H31 | 59.9° | 180.0° |
| C42 | C41 | C46 | N45 | 0.3° | 0.0° |
| C41 | C42 | N38 | N43 | 179.4° | 179.9° |
| C41 | C42 | N38 | C36 | 179.3° | 179.8° |
| C41 | C42 | N43 | C44 | 0.1° | 0.0° |
| C46 | N45 | C44 | N43 | 0.2° | 0.0° |
| C46 | N45 | C44 | H23 | 179.8° | 180.0° |
| N45 | C46 | N47 | H30 | 0.0° | 180.0° |
| N45 | C46 | N47 | H31 | 120.0° | 0.0° |
| O48 | C35 | C36 | N38 | 96.7° | 86.2° |
| O48 | C35 | C36 | C34 | 121.0° | 118.3° |
| O48 | C35 | C36 | H20 | 122.5° | 123.7° |
| O48 | C35 | C34 | H20 | 125.0° | 123.6° |
| O48 | C35 | C36 | O37 | 146.5° | 155.2° |
| O48 | C35 | C34 | C33 | 149.4° | 139.1° |
| O48 | C35 | C34 | O49 | 35.6° | 20.4° |
| O48 | C35 | C34 | H19 | 91.0° | 102.2° |
| O48 | C35 | C36 | H21 | 25.8° | 36.8° |
| O29 | P28 | O31 | C32 | 53.2° | 55.0° |
| O29 | P28 | O31 | O30 | 122.2° | 120.0° |
| O29 | P28 | O31 | O27 | 117.5° | 120.0° |
| O29 | P28 | O30 | O27 | 120.3° | 120.0° |
| O29 | P28 | O27 | C13 | 173.2° | 55.0° |
| O29 | P28 | O30 | H34 | 0.0° | 179.9° |
| C42 | N38 | C36 | C35 | 154.6° | 85.0° |
| C42 | N38 | C36 | O37 | 88.0° | 160.9° |
| N38 | C42 | N43 | C44 | 179.2° | 179.9° |
| C42 | N38 | C36 | H21 | 32.4° | 37.9° |
| C42 | N38 | C39 | H22 | 179.7° | 180.0° |
| N38 | C36 | C35 | O37 | 116.7° | 118.6° |
| N38 | C36 | C35 | H21 | 122.5° | 123.0° |
| N38 | C36 | C35 | C34 | 142.3° | 155.5° |
| C36 | N38 | C42 | N43 | 1.3° | 0.2° |
| N38 | C36 | O37 | H21 | 120.0° | 123.0° |
| N38 | C36 | O37 | C33 | 129.3° | 158.4° |
| N38 | C36 | C35 | H20 | 25.8° | 37.4° |
| C36 | N38 | C39 | H22 | 0.8° | 0.1° |
| C36 | C35 | C34 | H20 | 116.6° | 118.1° |
| C35 | C36 | O37 | H21 | 120.0° | 118.4° |
| C36 | C35 | C34 | C33 | 31.0° | 20.9° |
| C36 | C35 | C34 | O49 | 82.8° | 97.8° |
| C35 | C36 | O37 | C33 | 9.3° | 39.9° |
| C36 | C35 | C34 | H19 | 150.6° | 139.6° |
| C36 | C35 | O48 | H35 | 180.0° | 180.0° |
| C34 | C35 | C36 | O37 | 25.5° | 36.9° |
| C35 | C34 | C33 | O49 | 116.8° | 118.7° |
| C35 | C34 | C33 | H19 | 119.6° | 118.8° |
| C35 | C34 | O49 | H19 | 125.8° | 122.6° |
| C35 | C34 | C33 | C32 | 91.1° | 121.5° |
| C35 | C34 | C33 | O37 | 26.9° | 1.9° |
| C35 | C34 | C33 | H18 | 147.6° | 117.5° |
| C34 | C35 | C36 | H21 | 95.2° | 81.5° |
| C34 | C35 | O48 | H35 | 66.2° | 67.3° |
| C35 | C34 | O49 | H36 | 180.0° | 65.2° |
| C42 | N43 | C44 | N45 | 0.1° | 0.0° |
| C42 | N43 | C44 | H23 | 179.9° | 180.0° |
| N45 | C44 | N43 | H23 | 180.0° | 180.0° |
| C36 | O37 | C33 | C34 | 11.3° | 26.4° |
| C36 | O37 | C33 | C32 | 108.1° | 145.9° |
| C36 | O37 | C33 | H18 | 131.1° | 93.1° |
| O37 | C36 | C35 | H20 | 90.9° | 81.1° |
| C33 | C34 | O49 | H19 | 122.7° | 122.6° |
| C34 | C33 | C32 | O31 | 82.6° | 175.3° |
| C34 | C33 | C32 | O37 | 117.0° | 118.0° |
| C34 | C33 | C32 | H18 | 121.3° | 121.0° |
| C34 | C33 | O37 | H18 | 119.7° | 119.5° |
| C34 | C33 | C32 | H16 | 157.7° | 64.8° |
| C34 | C33 | C32 | H17 | 37.0° | 55.3° |
| C33 | C34 | C35 | H20 | 85.6° | 97.3° |
| C33 | C34 | O49 | H36 | 68.5° | 180.0° |
| O49 | C34 | C33 | C32 | 152.1° | 119.9° |
| O49 | C34 | C33 | O37 | 89.9° | 120.6° |
| O49 | C34 | C33 | H18 | 30.8° | 1.1° |
| O49 | C34 | C35 | H20 | 160.7° | 144.0° |
| O31 | C32 | C33 | H16 | 119.7° | 119.9° |
| O31 | C32 | C33 | H17 | 119.7° | 120.0° |
| C32 | O31 | P28 | O30 | 175.5° | 65.0° |
| C32 | O31 | P28 | O27 | 64.2° | 175.0° |
| O31 | C32 | C33 | O37 | 160.4° | 66.7° |
| O31 | C32 | H16 | H17 | 121.0° | 120.0° |
| O31 | C32 | C33 | H18 | 38.7° | 54.3° |
| C33 | C32 | O31 | P28 | 161.3° | 180.0° |
| C32 | C33 | O37 | H18 | 120.8° | 121.0° |
| C33 | C32 | H16 | H17 | 121.0° | 120.1° |
| C32 | C33 | C34 | H19 | 28.5° | 2.7° |
| O31 | P28 | O30 | O27 | 119.2° | 120.0° |
| O31 | P28 | O27 | C13 | 55.0° | 175.0° |
| P28 | O31 | C32 | H16 | 41.6° | 60.0° |
| P28 | O31 | C32 | H17 | 79.1° | 60.0° |
| O31 | P28 | O30 | H34 | 120.5° | 59.9° |
| O30 | P28 | O27 | C13 | 64.0° | 65.0° |
| P28 | O27 | C13 | C14 | 143.8° | 120.0° |
| P28 | O27 | C13 | C12 | 106.5° | 125.2° |
| P28 | O27 | C13 | H6 | 19.7° | 2.6° |
| O27 | P28 | O30 | H34 | 120.3° | 60.1° |
| O37 | C33 | C32 | H16 | 40.7° | 53.2° |
| O37 | C33 | C32 | H17 | 79.9° | 173.3° |
| O37 | C33 | C34 | H19 | 146.5° | 116.9° |
| C33 | O37 | C36 | H21 | 110.7° | 78.6° |
| O27 | C13 | C14 | C12 | 112.8° | 118.7° |
| O27 | C13 | C14 | H6 | 125.2° | 122.7° |
| O27 | C13 | C12 | H6 | 127.2° | 122.6° |
| O27 | C13 | C12 | O19 | 41.5° | 20.4° |
| O27 | C13 | C14 | O15 | 92.3° | 120.7° |
| O27 | C13 | C14 | C16 | 153.4° | 119.9° |
| O27 | C13 | C12 | C11 | 75.6° | 97.8° |
| O27 | C13 | C12 | H5 | 168.0° | 144.0° |
| O27 | C13 | C14 | H7 | 29.3° | 1.2° |
| C14 | C13 | C12 | H6 | 121.9° | 118.7° |
| C14 | C13 | C12 | O19 | 152.4° | 139.1° |
| C13 | C14 | O15 | C16 | 118.5° | 119.4° |
| C13 | C14 | O15 | H7 | 120.7° | 119.6° |
| C13 | C14 | C16 | H7 | 124.0° | 121.2° |
| C14 | C13 | C12 | C11 | 35.2° | 20.9° |
| C13 | C14 | O15 | C11 | 4.0° | 26.5° |
| C13 | C14 | C16 | S17 | 88.5° | 175.7° |
| C14 | C13 | C12 | H5 | 81.2° | 97.3° |
| C13 | C14 | C16 | H8 | 32.6° | 64.2° |
| C13 | C14 | C16 | H9 | 150.5° | 55.7° |
| C13 | C12 | O19 | C11 | 112.2° | 112.7° |
| C13 | C12 | O19 | H5 | 125.7° | 123.6° |
| C12 | C13 | C14 | O15 | 20.4° | 2.0° |
| C12 | C13 | C14 | C16 | 93.8° | 121.4° |
| C13 | C12 | C11 | H5 | 116.3° | 118.2° |
| C13 | C12 | C11 | O15 | 38.2° | 37.0° |
| C13 | C12 | C11 | N10 | 160.3° | 155.6° |
| C13 | C12 | C11 | H4 | 79.6° | 81.5° |
| C12 | C13 | C14 | H7 | 142.1° | 117.5° |
| C13 | C12 | O19 | H32 | 180.0° | 180.0° |
| O19 | C12 | C11 | H5 | 122.8° | 123.7° |
| O19 | C12 | C11 | O15 | 159.0° | 155.2° |
| O19 | C12 | C11 | N10 | 78.8° | 86.3° |
| O19 | C12 | C11 | H4 | 41.2° | 36.6° |
| O19 | C12 | C13 | H6 | 85.7° | 102.2° |
| C18 | S17 | C16 | C14 | 57.3° | 73.2° |
| C18 | S17 | C16 | C20 | 114.5° | 106.9° |
| C18 | S17 | C20 | C21 | 145.2° | 73.1° |
| C18 | S17 | C16 | H8 | 178.4° | 46.9° |
| C18 | S17 | C16 | H9 | 63.8° | 166.9° |
| S17 | C18 | H10 | H11 | 120.0° | 119.9° |
| S17 | C18 | H10 | H12 | 120.0° | 120.0° |
| S17 | C18 | H11 | H12 | 120.0° | 120.0° |
| C18 | S17 | C20 | H13 | 24.6° | 46.8° |
| C18 | S17 | C20 | H14 | 94.2° | 166.9° |
| O15 | C14 | C16 | H7 | 121.7° | 121.0° |
| C14 | O15 | C11 | C12 | 26.9° | 40.1° |
| C14 | O15 | C11 | N10 | 146.9° | 158.6° |
| O15 | C14 | C16 | S17 | 157.2° | 66.5° |
| C14 | O15 | C11 | H4 | 89.9° | 78.5° |
| O15 | C14 | C13 | H6 | 142.5° | 116.6° |
| O15 | C14 | C16 | H8 | 81.7° | 53.6° |
| O15 | C14 | C16 | H9 | 36.2° | 173.5° |
| C16 | C14 | O15 | C11 | 122.5° | 145.9° |
| C14 | C16 | S17 | H8 | 121.1° | 120.0° |
| C14 | C16 | S17 | H9 | 121.1° | 120.0° |
| C14 | C16 | S17 | C20 | 171.8° | 180.0° |
| C16 | C14 | C13 | H6 | 28.2° | 2.8° |
| C14 | C16 | H8 | H9 | 116.7° | 119.9° |
| C12 | C11 | O15 | N10 | 120.0° | 118.5° |
| C12 | C11 | O15 | H4 | 116.9° | 118.5° |
| C12 | C11 | N10 | H4 | 119.7° | 122.9° |
| C12 | C11 | N10 | C9 | 119.7° | 94.7° |
| C12 | C11 | N10 | C6 | 59.5° | 85.0° |
| C11 | C12 | C13 | H6 | 157.1° | 139.5° |
| C11 | C12 | O19 | H32 | 67.7° | 67.3° |
| O15 | C11 | N10 | H4 | 123.6° | 123.0° |
| O15 | C11 | N10 | C9 | 123.7° | 19.4° |
| O15 | C11 | N10 | C6 | 57.1° | 160.9° |
| O15 | C11 | C12 | H5 | 78.2° | 81.2° |
| C11 | O15 | C14 | H7 | 116.7° | 93.1° |
| C11 | N10 | C9 | C6 | 179.3° | 179.7° |
| C11 | N10 | C9 | N8 | 179.4° | 180.0° |
| C11 | N10 | C6 | C7 | 179.4° | 179.9° |
| C11 | N10 | C6 | N5 | 1.1° | 0.8° |
| N10 | C11 | C12 | H5 | 44.0° | 37.4° |
| C11 | N10 | C9 | H24 | 0.6° | 0.0° |
| C16 | S17 | C20 | C21 | 29.9° | 180.0° |
| S17 | C16 | C14 | H7 | 35.5° | 54.5° |
| S17 | C16 | H8 | H9 | 116.6° | 120.0° |
| C16 | S17 | C18 | H10 | 180.0° | 60.0° |
| C16 | S17 | C18 | H11 | 60.0° | 180.0° |
| C16 | S17 | C18 | H12 | 60.0° | 60.0° |
| C16 | S17 | C20 | H13 | 90.7° | 60.0° |
| C16 | S17 | C20 | H14 | 150.5° | 60.0° |
| S17 | C20 | C21 | H13 | 120.5° | 119.9° |
| S17 | C20 | C21 | H14 | 120.6° | 120.0° |
| S17 | C20 | C21 | C22 | 177.3° | 180.0° |
| S17 | C20 | C21 | H1 | 61.5° | 60.0° |
| S17 | C20 | C21 | H2 | 56.2° | 60.0° |
| C20 | S17 | C16 | H8 | 67.1° | 60.0° |
| C20 | S17 | C16 | H9 | 50.7° | 60.0° |
| C20 | S17 | C18 | H10 | 74.2° | 166.9° |
| C20 | S17 | C18 | H11 | 45.8° | 73.2° |
| C20 | S17 | C18 | H12 | 165.8° | 46.9° |
| S17 | C20 | H13 | H14 | 118.2° | 120.0° |
| N10 | C9 | N8 | H24 | 180.0° | 180.0° |
| N10 | C9 | N8 | C7 | 0.1° | 0.0° |
| C9 | N10 | C6 | C7 | 0.1° | 0.4° |
| C9 | N10 | C6 | N5 | 179.6° | 179.5° |
| C9 | N10 | C11 | H4 | 0.1° | 142.4° |
| N8 | C9 | N10 | C6 | 0.2° | 0.3° |
| C9 | N8 | C7 | C6 | 0.1° | 0.2° |
| C9 | N8 | C7 | C2 | 179.6° | 180.0° |
| N10 | C6 | C7 | N8 | 0.0° | 0.4° |
| N10 | C6 | C7 | N5 | 179.6° | 179.3° |
| N10 | C6 | C7 | C2 | 179.6° | 179.8° |
| N10 | C6 | N5 | C4 | 179.7° | 179.5° |
| C6 | N10 | C11 | H4 | 179.2° | 37.9° |
| C6 | N10 | C9 | H24 | 179.9° | 179.7° |
| N8 | C7 | C6 | C2 | 179.7° | 179.8° |
| N8 | C7 | C6 | N5 | 179.6° | 179.6° |
| N8 | C7 | C2 | N1 | 0.7° | 0.1° |
| N8 | C7 | C2 | N3 | 179.7° | 180.0° |
| C7 | N8 | C9 | H24 | 179.9° | 180.0° |
| C20 | C21 | C22 | H1 | 121.1° | 120.0° |
| C20 | C21 | C22 | H2 | 121.1° | 120.1° |
| C20 | C21 | C22 | C24 | 73.2° | 175.0° |
| C20 | C21 | C22 | N23 | 165.8° | 65.0° |
| C20 | C21 | H1 | H2 | 116.4° | 120.1° |
| C21 | C20 | H13 | H14 | 118.2° | 120.1° |
| C20 | C21 | C22 | H15 | 48.5° | 55.0° |
| C7 | C6 | N5 | C4 | 0.2° | 0.5° |
| C6 | C7 | C2 | N1 | 179.8° | 179.7° |
| C6 | C7 | C2 | N3 | 0.2° | 0.2° |
| N5 | C6 | C7 | C2 | 0.0° | 0.5° |
| C6 | N5 | C4 | N3 | 0.2° | 0.3° |
| C6 | N5 | C4 | H3 | 179.8° | 179.7° |
| C7 | C2 | N1 | N3 | 179.6° | 180.0° |
| C7 | C2 | N3 | C4 | 0.2° | 0.0° |
| C7 | C2 | N1 | H25 | 179.6° | 0.0° |
| C7 | C2 | N1 | H26 | 59.6° | 179.9° |
| N5 | C4 | N3 | C2 | 0.0° | 0.1° |
| N5 | C4 | N3 | H3 | 180.0° | 180.0° |
| C21 | C22 | C24 | O26 | 27.5° | 100.0° |
| C21 | C22 | C24 | N23 | 121.9° | 120.0° |
| C21 | C22 | C24 | H15 | 121.5° | 120.0° |
| C21 | C22 | N23 | H15 | 116.8° | 120.0° |
| C21 | C22 | C24 | O25 | 153.5° | 80.0° |
| C22 | C21 | H1 | H2 | 116.5° | 119.9° |
| C22 | C21 | C20 | H13 | 56.8° | 60.0° |
| C22 | C21 | C20 | H14 | 62.1° | 60.0° |
| C21 | C22 | N23 | H27 | 180.0° | 60.1° |
| C21 | C22 | N23 | H28 | 60.0° | 64.0° |
| N1 | C2 | N3 | C4 | 179.8° | 180.0° |
| C2 | N1 | H25 | H26 | 120.1° | 179.9° |
| C2 | N3 | C4 | H3 | 180.0° | 180.0° |
| N3 | C2 | N1 | H25 | 0.0° | 180.0° |
| N3 | C2 | N1 | H26 | 120.0° | 0.0° |
| O26 | C24 | C22 | O25 | 179.0° | 179.9° |
| O26 | C24 | C22 | N23 | 149.3° | 19.9° |
| O26 | C24 | C22 | H15 | 94.0° | 139.9° |
| O26 | C24 | O25 | H33 | 0.0° | 0.1° |
| C24 | C22 | N23 | H15 | 116.4° | 120.0° |
| C24 | C22 | C21 | H1 | 47.9° | 64.9° |
| C24 | C22 | C21 | H2 | 165.7° | 55.0° |
| C24 | C22 | N23 | H27 | 53.2° | 59.9° |
| C24 | C22 | N23 | H28 | 66.9° | 176.0° |
| C22 | C24 | O25 | H33 | 179.1° | 180.0° |
| N23 | C22 | C24 | O25 | 31.7° | 160.0° |
| N23 | C22 | C21 | H1 | 73.1° | 55.1° |
| N23 | C22 | C21 | H2 | 44.6° | 175.0° |
| C22 | N23 | H27 | H28 | 120.0° | 124.0° |
| O25 | C24 | C22 | H15 | 85.0° | 40.0° |
| H1 | C21 | C20 | H13 | 177.9° | 180.0° |
| H1 | C21 | C20 | H14 | 59.1° | 60.0° |
| H1 | C21 | C22 | H15 | 169.6° | 175.0° |
| H2 | C21 | C20 | H13 | 64.4° | 60.0° |
| H2 | C21 | C20 | H14 | 176.8° | 180.0° |
| H2 | C21 | C22 | H15 | 72.6° | 65.1° |
| H4 | C11 | C12 | H5 | 164.0° | 160.3° |
| H5 | C12 | C13 | H6 | 40.8° | 21.4° |
| H5 | C12 | O19 | H32 | 54.3° | 56.4° |
| H6 | C13 | C14 | H7 | 95.9° | 123.8° |
| H7 | C14 | C16 | H8 | 156.6° | 174.6° |
| H7 | C14 | C16 | H9 | 85.5° | 65.5° |
| H10 | C18 | H11 | H12 | 120.0° | 120.1° |
| H15 | C22 | N23 | H27 | 63.2° | 180.0° |
| H15 | C22 | N23 | H28 | 176.8° | 56.0° |
| H16 | C32 | C33 | H18 | 81.0° | 174.2° |
| H17 | C32 | C33 | H18 | 158.4° | 65.7° |
| H18 | C33 | C34 | H19 | 92.8° | 123.7° |
| H19 | C34 | C35 | H20 | 34.0° | 21.5° |
| H19 | C34 | O49 | H36 | 54.2° | 57.4° |
| H20 | C35 | C36 | H21 | 148.3° | 160.4° |
| H20 | C35 | O48 | H35 | 58.2° | 56.3° |
